SOF-6892: reusable atomic_per_orbital and _per_orbital_pair, unify hu…

…bbard u and v
Exabyte-io · Nov 21, 2023 · 1f4124e · 1f4124e
1 parent 0871d75
commit 1f4124e
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Showing 4 changed files with 99 additions and 26 deletions.
diff --git a/example/properties_directory/non-scalar/hubbard_parameters.json b/example/properties_directory/non-scalar/hubbard_parameters.json
@@ -1,20 +1,37 @@
 {
     "name": "hubbard_parameters",
     "units": "eV",
-    "category": "hubbard_u",
-    "headers": ["Site no.", "Atomic species", "Orbital/manifold", "U (eV)"],
     "values": [
         {
-            "siteNumber": 1,
-            "atomicSpecies": "Co1",
-            "orbitalName": "3d",
+            "category": "hubbard_u",
+            "headers": ["Site no.", "Atomic species", "Orbital/manifold", "U (eV)"],
+            "siteProperty": {
+                "id": 1,
+                "siteName": "Co1",
+                "orbitalName": "3d"
+            },
             "value": 6.7553
         },
         {
-            "siteNumber": 2,
-            "atomicSpecies": "Co2",
-            "orbitalName": "3d",
-            "value": 6.7553
+            "category": "hubbard_v",
+            "headers": [
+                "Site no. 1",
+                "Site no. 2",
+                "Atomic species1",
+                "Atomic species2",
+                "Orbital1",
+                "Orbital2",
+                "V (eV)"
+            ],
+            "siteProperty": {
+                "id": 1,
+                "id2": 2,
+                "siteName": "Co1",
+                "siteName2": "O",
+                "orbitalName": "3d",
+                "orbitalName2": "3p"
+            },
+            "value": 8.3245
         }
     ]
 }
diff --git a/schema/core/reusable/atomic_data_per_orbital.json b/schema/core/reusable/atomic_data_per_orbital.json
@@ -0,0 +1,22 @@
+{
+    "$id": "core/reusable/atomic-data-per-orbital",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Atomic data per orbital",
+    "description": "Atomic properties per orbital e.g., Hubbard U parameters.",
+    "type": "object",
+    "properties": {
+        "id": {
+            "type": "number",
+            "description": "Site number or index in the lattice"
+        },
+        "siteName": {
+            "type": "string",
+            "description": "Example: Co, Ni1, O"
+        },
+        "orbitalName": {
+            "type": "string",
+            "pattern": "^[1-7][sSpPdDfF]$"
+        }
+    },
+    "additionalProperties": false
+}
diff --git a/schema/core/reusable/atomic_data_per_orbital_pair.json b/schema/core/reusable/atomic_data_per_orbital_pair.json
@@ -0,0 +1,34 @@
+{
+    "$id": "core/reusable/atomic-data-per-orbital-pair",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Atomic data per orbital pair",
+    "description": "Atomic properties per orbital pair e.g., Hubbard V parameters.",
+    "type": "object",
+    "properties": {
+        "id": {
+            "type": "number",
+            "description": "Site number or index in the lattice"
+        },
+        "id2": {
+            "type": "number",
+            "description": "Site number or index in the lattice of second site"
+        },
+        "siteName": {
+            "type": "string",
+            "description": "Example: Co1"
+        },
+        "siteName2": {
+            "type": "string",
+            "description": "Example: O"
+        },
+        "orbitalName": {
+            "type": "string",
+            "pattern": "^[1-7][sSpPdDfF]$"
+        },
+        "orbitalName2": {
+            "type": "string",
+            "pattern": "^[1-7][sSpPdDfF]$"
+        }
+    },
+    "additionalProperties": false
+}
diff --git a/schema/properties_directory/non-scalar/hubbard_parameters.json b/schema/properties_directory/non-scalar/hubbard_parameters.json
@@ -10,33 +10,33 @@
         "units": {
             "enum": ["eV"]
         },
-        "headers": {
-            "type": "array",
-            "items": {
-                "type": "string"
-            }
-        },
-        "category": {
-            "enum": ["hubbard_u", "hubbard_v"]
-        },
         "values": {
             "type": "array",
             "items": {
                 "type": "object",
                 "properties": {
-                    "siteNumber": {
-                        "type": "number"
+                    "headers": {
+                        "type": "array",
+                        "items": {
+                            "type": "string"
+                        }
                     },
-                    "atomicSpecies": {
-                        "type": "string"
+                    "category": {
+                        "enum": ["hubbard_u", "hubbard_v"]
                     },
-                    "orbitalName": {
-                        "type": "string",
-                        "pattern": "^[1-7][sSpPdDfF]$"
+                    "siteProperty": {
+                        "anyOf": [
+                            {
+                                "$ref": "../../core/reusable/atomic_data_per_orbital.json"
+                            },
+                            {
+                                "$ref": "../../core/reusable/atomic_data_per_orbital_pair.json"
+                            }
+                        ]
                     },
                     "value": {
                         "type": "number",
-                        "description": "Hubbard U values in eV"
+                        "description": "Hubbard U/V values in eV"
                     }
                 }
             }